GENERAL INFO
Title:
Int5b
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5512
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
de Orbe, M. Elena
Formula:
C 20 H 25 Au 1 P 1
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1253.49375626
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.5256
1.2815
6.4223
9.9761
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.8636
-127.9655
-122.0478
-19.7734
-9.0902
1.3453
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1253.49375626
Eh
Zero-point correction
0.391279
Eh
Thermal correction to Energy
0.415534
Eh
Thermal correction to Enthalpy
0.416479
Eh
Thermal correction to Gibbs Free Energy
0.335587
Eh
Sum of electronic and zero-point Energies
-1253.102477
Eh
Sum of electronic and thermal Energies
-1253.078222
Eh
Sum of electronic and thermal Enthalpies
-1253.077278
Eh
Sum of electronic and thermal Free Energies
-1253.158169
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.3037
31.5733
44.8016
47.4249
52.9920
70.1991
84.1808
102.5683
114.8047
134.4723
146.3509
154.3142
155.4129
180.0669
190.7611
199.4981
211.3481
225.0211
237.4047
244.0078
256.5941
260.4180
272.3801
314.2750
337.0540
362.8390
371.4649
398.2769
410.1955
419.5112
474.6801
501.4087
517.1006
543.2522
591.2855
601.9647
618.2325
624.2300
638.3358
683.9462
699.0020
699.5205
714.4586
765.8742
766.6009
774.6416
777.7053
792.1335
810.0949
849.0020
850.6059
859.3678
869.5638
888.1304
924.2520
936.1707
947.4496
956.3961
963.0240
968.0565
972.7997
979.9082
984.2927
1003.0972
1004.0479
1005.4379
1011.6662
1013.0116
1042.5481
1055.1348
1061.1972
1077.8592
1087.9388
1099.9262
1111.5512
1123.0984
1163.3223
1163.9777
1188.7220
1199.8646
1208.8941
1243.4235
1296.0375
1319.0582
1324.0142
1324.3525
1333.2736
1338.2662
1344.8178
1362.5041
1369.7397
1382.2992
1423.8307
1424.9644
1428.3051
1430.1049
1437.4619
1439.4331
1443.2888
1448.5447
1466.7462
1476.0741
1486.4757
1515.3660
1528.6190
1547.8995
1632.8559
1646.2825
1658.2400
1666.6349
3039.0323
3042.7011
3043.6919
3049.8386
3124.2463
3124.6083
3138.4481
3140.8846
3143.8752
3147.6876
3150.0734
3151.5848
3158.6796
3162.9224
3177.2889
3179.6519
3184.8886
3190.9453
3191.1848
3200.3530
3201.7494
3207.4852
3212.3970
3216.8949
3221.2423
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.5256
1.2815
6.4223
9.9761
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.8636
-127.9655
-122.0478
-19.7734
-9.0903
1.3453
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